利用Gupta势结合遗传算法研究Co_n Cu_(55-n)(n=0—55)混合团簇的结构演化及基态能量  

Study of the structure evolution and ground state energy of Co_n Cu_(55-n) (n=0—55)bimetallic clusters by using the Gupta potential combined with a genetic algorithm

作　　者：鄂箫亮[1] 段海明[1] 

机构地区：[1]新疆大学物理科学与技术学院,乌鲁木齐830046

出　　处：《物理学报》2010年第8期5672-5680,共9页Acta Physica Sinica

基　　金：国家自然科学基金(批准号:10864005);教育部留学回国人员科研启动基金资助的课题~~

摘　　要：采用半经验的Gupta多体势结合遗传算法对ConCu55-n(n=0—55)混合团簇的基态结构和能量进行了研究,发现这些混合团簇的基态结构是在Co55,Cu55单质团簇(Mackay二十面体)的基础之上发生的畸变;从n=0(Cu55)开始,Co原子从中心到表面,从棱到顶点依次、连续替换Cu原子;基态结构与键能较大键的数目及其平均键长有关;Co13Cu42具有最稳定的结构,13个Co原子全部位于团簇内部形成Mackay二十面体对整个团簇的稳定性有显著影响.The ground-state structures and energies of the bimetallic clusters ConCu55 - n（n = 0—55）were obtained by using the semi-empirical Gupta potential combined with a genetic algorithm. The ground-state geometries of those bimetallic clusters can be characterized by the basic Mackay icosahedron of the pure Co55 （Cu55 ） cluster. Beginning with n = 0 （Cu55 ）,the Cu atom（s） is（are） replaced in order and continuously by the Co atom（ s） from the center to the surface and from the edge to the vertex. The ground-state structure depends on the number of the Co—Co bonds which have the largest energy, the number of the Co-Cu bonds with large energy and the average bond length of those bonds. Co13 Cu42 is a magic cluster with an icosahedral core formed by 13 Co atoms,which plays a key role in the high stability of those bimetallic clusters.

关 键 词：团簇 结构和能量 GUPTA势 遗传算法 

分 类 号：O561.1[理学—原子与分子物理]